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Showing metabocard for (2R)-2-Methylpyrrolidine-1-carboxylic acid (HMDB0242709)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-07 06:29:51 UTC
Update Date2021-09-26 22:50:25 UTC
HMDB IDHMDB0242709
Secondary Accession NumbersNone
Metabolite Identification
Common Name(2R)-2-Methylpyrrolidine-1-carboxylic acid
Description(2R)-2-Methylpyrrolidine-1-carboxylic acid belongs to the class of organic compounds known as pyrrolidine carboxylic acids. Pyrrolidine carboxylic acids are compounds containing a pyrrolidine ring which bears a carboxylic acid. Pyrrolidine is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms. Based on a literature review a significant number of articles have been published on (2R)-2-Methylpyrrolidine-1-carboxylic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). (2r)-2-methylpyrrolidine-1-carboxylic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (2R)-2-Methylpyrrolidine-1-carboxylic acid is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0242709 ((2R)-2-Methylpyrrolidine-1-carboxylic acid)


  Mrv1652309072108402D          

  9  9  0  0  0  0            999 V2000
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843    0.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4974    0.3323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0558    1.6913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
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3D MOL for HMDB0242709 ((2R)-2-Methylpyrrolidine-1-carboxylic acid)

HMDB0242709
     RDKit          3D
(2R)-2-Methylpyrrolidine-1-carboxylic acid
 20 20  0  0  0  0  0  0  0  0999 V2000
   -1.1954   -1.5537    0.5763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6424   -0.5883   -0.4465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4824    0.6923   -0.4633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5022    1.7808   -0.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7796    1.2115   -0.6474 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7026   -0.1559   -0.1171 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7205   -0.8349    0.5437 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5361   -2.0058    0.9533 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9565   -0.2605    0.7740 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6903   -2.5162    0.4565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0467   -1.1618    1.5982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2899   -1.6658    0.3268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6048   -1.0472   -1.4409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8608    0.8676   -1.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3344    0.6087    0.2487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7578    2.7612   -0.4367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4496    1.7324    1.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6483    1.1180   -1.7352 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6710    1.7387   -0.3301 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8422   -0.7210    0.6030 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  6  2  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  3 14  1  0
  3 15  1  0
  4 16  1  0
  4 17  1  0
  5 18  1  0
  5 19  1  0
  9 20  1  0
M  END
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3D SDF for HMDB0242709 ((2R)-2-Methylpyrrolidine-1-carboxylic acid)


  Mrv1652309072108402D          

  9  9  0  0  0  0            999 V2000
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843    0.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4974    0.3323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0558    1.6913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0242709

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1CCCN1C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H11NO2/c1-5-3-2-4-7(5)6(8)9/h5H,2-4H2,1H3,(H,8,9)

> <INCHI_KEY>
GULMJNUJAVNDBJ-UHFFFAOYSA-N

> <FORMULA>
C6H11NO2

> <MOLECULAR_WEIGHT>
129.159

> <EXACT_MASS>
129.078978598

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
13.44939687350722

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methylpyrrolidine-1-carboxylic acid

> <ALOGPS_LOGP>
0.83

> <JCHEM_LOGP>
0.7128333746666662

> <ALOGPS_LOGS>
0.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.3473761153980215

> <JCHEM_POLAR_SURFACE_AREA>
40.540000000000006

> <JCHEM_REFRACTIVITY>
33.0736

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.04e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methylpyrrolidine-1-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0242709 ((2R)-2-Methylpyrrolidine-1-carboxylic acid)

HMDB0242709
     RDKit          3D
(2R)-2-Methylpyrrolidine-1-carboxylic acid
 20 20  0  0  0  0  0  0  0  0999 V2000
   -1.1954   -1.5537    0.5763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6424   -0.5883   -0.4465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4824    0.6923   -0.4633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5022    1.7808   -0.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7796    1.2115   -0.6474 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7026   -0.1559   -0.1171 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7205   -0.8349    0.5437 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5361   -2.0058    0.9533 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9565   -0.2605    0.7740 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6903   -2.5162    0.4565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0467   -1.1618    1.5982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2899   -1.6658    0.3268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6048   -1.0472   -1.4409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8608    0.8676   -1.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3344    0.6087    0.2487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7578    2.7612   -0.4367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4496    1.7324    1.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6483    1.1180   -1.7352 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6710    1.7387   -0.3301 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8422   -0.7210    0.6030 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  6  2  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  3 14  1  0
  3 15  1  0
  4 16  1  0
  4 17  1  0
  5 18  1  0
  5 19  1  0
  9 20  1  0
M  END
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PDB for HMDB0242709 ((2R)-2-Methylpyrrolidine-1-carboxylic acid)

HEADER    PROTEIN                                 07-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-21         0                                  
HETATM    1  C   UNK     0       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      -0.186   1.175   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      -1.651   1.651   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -2.795   0.620   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      -1.971   3.157   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    6                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    2    7                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END
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3D PDB for HMDB0242709 ((2R)-2-Methylpyrrolidine-1-carboxylic acid)

COMPND    HMDB0242709
HETATM    1  C1  UNL     1      -1.195  -1.554   0.576  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.642  -0.588  -0.447  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.482   0.692  -0.463  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.502   1.781  -0.039  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.780   1.212  -0.647  1.00  0.00           C  
HETATM    6  N1  UNL     1       0.703  -0.156  -0.117  1.00  0.00           N  
HETATM    7  C6  UNL     1       1.720  -0.835   0.544  1.00  0.00           C  
HETATM    8  O1  UNL     1       1.536  -2.006   0.953  1.00  0.00           O  
HETATM    9  O2  UNL     1       2.957  -0.260   0.774  1.00  0.00           O  
HETATM   10  H1  UNL     1      -0.690  -2.516   0.456  1.00  0.00           H  
HETATM   11  H2  UNL     1      -1.047  -1.162   1.598  1.00  0.00           H  
HETATM   12  H3  UNL     1      -2.290  -1.666   0.327  1.00  0.00           H  
HETATM   13  H4  UNL     1      -0.605  -1.047  -1.441  1.00  0.00           H  
HETATM   14  H5  UNL     1      -1.861   0.868  -1.495  1.00  0.00           H  
HETATM   15  H6  UNL     1      -2.334   0.609   0.249  1.00  0.00           H  
HETATM   16  H7  UNL     1      -0.758   2.761  -0.437  1.00  0.00           H  
HETATM   17  H8  UNL     1      -0.450   1.732   1.071  1.00  0.00           H  
HETATM   18  H9  UNL     1       0.648   1.118  -1.735  1.00  0.00           H  
HETATM   19  H10 UNL     1       1.671   1.739  -0.330  1.00  0.00           H  
HETATM   20  H11 UNL     1       3.842  -0.721   0.603  1.00  0.00           H  
CONECT    1    2   10   11   12
CONECT    2    3    6   13
CONECT    3    4   14   15
CONECT    4    5   16   17
CONECT    5    6   18   19
CONECT    6    7
CONECT    7    8    8    9
CONECT    9   20
END
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SMILES for HMDB0242709 ((2R)-2-Methylpyrrolidine-1-carboxylic acid)

CC1CCCN1C(O)=O
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INCHI for HMDB0242709 ((2R)-2-Methylpyrrolidine-1-carboxylic acid)

InChI=1S/C6H11NO2/c1-5-3-2-4-7(5)6(8)9/h5H,2-4H2,1H3,(H,8,9)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
(2R)-2-Methylpyrrolidine-1-carboxylateGenerator
2-Methylpyrrolidine-1-carboxylateHMDB
Chemical FormulaC6H11NO2
Average Molecular Weight129.159
Monoisotopic Molecular Weight129.078978598
IUPAC Name2-methylpyrrolidine-1-carboxylic acid
Traditional Name2-methylpyrrolidine-1-carboxylic acid
CAS Registry NumberNot Available
SMILES
CC1CCCN1C(O)=O
InChI Identifier
InChI=1S/C6H11NO2/c1-5-3-2-4-7(5)6(8)9/h5H,2-4H2,1H3,(H,8,9)
InChI KeyGULMJNUJAVNDBJ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as pyrrolidine carboxylic acids. Pyrrolidine carboxylic acids are compounds containing a pyrrolidine ring which bears a carboxylic acid. Pyrrolidine is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyrrolidines
Sub ClassPyrrolidine carboxylic acids and derivatives
Direct ParentPyrrolidine carboxylic acids
Alternative Parents
Substituents
  • Pyrrolidine carboxylic acid
  • Carbamic acid derivative
  • Carbamic acid
  • Azacycle
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP0.83ALOGPS
logP0.71ChemAxon
logS0.59ALOGPS
pKa (Strongest Acidic)4.35ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area40.54 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity33.07 m³·mol⁻¹ChemAxon
Polarizability13.45 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+128.42930932474
DeepCCS[M-H]-125.66730932474
DeepCCS[M-2H]-162.06230932474
DeepCCS[M+Na]+136.80630932474

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 20229.5355 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20223.23 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1075.4 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid315.5 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid106.1 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid184.5 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid68.8 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid256.2 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid375.2 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)132.9 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid673.0 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid257.2 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid963.2 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid198.8 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid257.7 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate526.9 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA283.1 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water169.6 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
(2R)-2-Methylpyrrolidine-1-carboxylic acidCC1CCCN1C(O)=O2176.7Standard polar33892256
(2R)-2-Methylpyrrolidine-1-carboxylic acidCC1CCCN1C(O)=O1150.1Standard non polar33892256
(2R)-2-Methylpyrrolidine-1-carboxylic acidCC1CCCN1C(O)=O1318.5Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - (2R)-2-Methylpyrrolidine-1-carboxylic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-01r6-9400000000-246f996327f7c4f10bd12021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (2R)-2-Methylpyrrolidine-1-carboxylic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (2R)-2-Methylpyrrolidine-1-carboxylic acid GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (2R)-2-Methylpyrrolidine-1-carboxylic acid GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2R)-2-Methylpyrrolidine-1-carboxylic acid 10V, Positive-QTOFsplash10-001r-4900000000-2e2d2e981b0862c11d9a2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2R)-2-Methylpyrrolidine-1-carboxylic acid 20V, Positive-QTOFsplash10-01ql-9300000000-3d44343a4ee9404d47a72021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2R)-2-Methylpyrrolidine-1-carboxylic acid 40V, Positive-QTOFsplash10-000x-9000000000-0fac0d09e76be5248ed12021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2R)-2-Methylpyrrolidine-1-carboxylic acid 10V, Negative-QTOFsplash10-004i-3900000000-6ff2fe9175500da2997a2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2R)-2-Methylpyrrolidine-1-carboxylic acid 20V, Negative-QTOFsplash10-001i-9000000000-6520c1b06d736a01c9442021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2R)-2-Methylpyrrolidine-1-carboxylic acid 40V, Negative-QTOFsplash10-015c-9000000000-a6a65c28a6168ae7211f2021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID11272706
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound22151373
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]